disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate

C26H32Na2O5S — CID 11706049

IUPACdisodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESO=C([O-])CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H34O5S.2Na/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;;/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);;/q;2*+1/p-2/t24-,25-;;/m1../s1
InChIKeyOZPHBYXRDOEADX-LBDKHHEASA-L
MW502.58 g/mol
LogP-3.15
Rot. Bonds16

About disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate

disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 11706049) has the molecular formula C26H32Na2O5S and a molecular weight of 502.58 g/mol. Its IUPAC name is disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

Compound Namedisodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate
PubChem CID11706049
Molecular FormulaC26H32Na2O5S
Molecular Weight502.58 g/mol
Exact Mass502.18
IUPAC Namedisodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESO=C([O-])CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H34O5S.2Na/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;;/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);;/q;2*+1/p-2/t24-,25-;;/m1../s1
InChIKeyOZPHBYXRDOEADX-LBDKHHEASA-L
XLogP-3.15
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 5-3.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate?
The IUPAC name of disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 11706049) is disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate.
What is the SMILES notation for disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate?
The canonical SMILES for disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate is O=C([O-])CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate?
The InChIKey is OZPHBYXRDOEADX-LBDKHHEASA-L. The full InChI is InChI=1S/C26H34O5S.2Na/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;;/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);;/q;2*+1/p-2/t24-,25-;;/m1../s1.
What are the key properties of disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate?
disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 502.58 g/mol, XLogP of -3.15, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 11706049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).